ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate

C28H33NO7 — CID 40948421

IUPACethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C[C@H](O)COc2ccc3c(=O)c(-c4ccc(OC)cc4)c(C)oc3c2)CC1
InChIInChI=1S/C28H33NO7/c1-4-34-28(32)20-11-13-29(14-12-20)16-21(30)17-35-23-9-10-24-25(15-23)36-18(2)26(27(24)31)19-5-7-22(33-3)8-6-19/h5-10,15,20-21,30H,4,11-14,16-17H2,1-3H3/t21-/m0/s1
InChIKeyJTPNPPALABQGPQ-NRFANRHFSA-N
MW495.57 g/mol
LogP3.79
Rot. Bonds9

About ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate

ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate (PubChem CID 40948421) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate
PubChem CID40948421
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Nameethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C[C@H](O)COc2ccc3c(=O)c(-c4ccc(OC)cc4)c(C)oc3c2)CC1
InChIInChI=1S/C28H33NO7/c1-4-34-28(32)20-11-13-29(14-12-20)16-21(30)17-35-23-9-10-24-25(15-23)36-18(2)26(27(24)31)19-5-7-22(33-3)8-6-19/h5-10,15,20-21,30H,4,11-14,16-17H2,1-3H3/t21-/m0/s1
InChIKeyJTPNPPALABQGPQ-NRFANRHFSA-N
XLogP3.79
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[(2R)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidin-1-ium-4-carboxamide
CID 2345881
3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-2-methylchromen-4-one
CID 2356361
ethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate
CID 92503993
1-[3-[3-[[4-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 162516438
ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate
CID 3409235
3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one
CID 1301143
1-[3-(3-benzyl-2-oxo-4-phenylchromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 162516428
1-[3-[3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 162516456
1-[3-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 45133659
ethyl 1-[2-hydroxy-3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylate
CID 166256415
ethyl 1-[2-hydroxy-3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate
CID 3357686
3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one
CID 2356360

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate (CID 40948421) is ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C[C@H](O)COc2ccc3c(=O)c(-c4ccc(OC)cc4)c(C)oc3c2)CC1.
What is the InChIKey of ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate?
The InChIKey is JTPNPPALABQGPQ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H33NO7/c1-4-34-28(32)20-11-13-29(14-12-20)16-21(30)17-35-23-9-10-24-25(15-23)36-18(2)26(27(24)31)19-5-7-22(33-3)8-6-19/h5-10,15,20-21,30H,4,11-14,16-17H2,1-3H3/t21-/m0/s1.
What are the key properties of ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate?
ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate has a molecular weight of 495.57 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate is sourced from PubChem (CID 40948421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).